dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate

C13H18O5 — CID 132567592

IUPACdimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C13H18O5/c1-7-6-13(11(15)17-2,12(16)18-3)8-4-5-9(14)10(7)8/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyYTFOQPHUNJHGEY-NRPADANISA-N
MW254.28 g/mol
LogP0.95
Rot. Bonds2

About dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate

dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate (PubChem CID 132567592) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
PubChem CID132567592
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C13H18O5/c1-7-6-13(11(15)17-2,12(16)18-3)8-4-5-9(14)10(7)8/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyYTFOQPHUNJHGEY-NRPADANISA-N
XLogP0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate (CID 132567592) is dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](C)[C@@H]2C(=O)CC[C@@H]21.
What is the InChIKey of dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate?
The InChIKey is YTFOQPHUNJHGEY-NRPADANISA-N. The full InChI is InChI=1S/C13H18O5/c1-7-6-13(11(15)17-2,12(16)18-3)8-4-5-9(14)10(7)8/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-/m0/s1.
What are the key properties of dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate?
dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,3aS,6aS)-3-methyl-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate is sourced from PubChem (CID 132567592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).